ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate

C14H12BrIN2O3 — CID 59815057

IUPACethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C=O)nc(Br)n1Cc1ccccc1I
InChIInChI=1S/C14H12BrIN2O3/c1-2-21-13(20)12-11(8-19)17-14(15)18(12)7-9-5-3-4-6-10(9)16/h3-6,8H,2,7H2,1H3
InChIKeyJWYFQPPJABLEFU-UHFFFAOYSA-N
MW463.07 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate

ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate (PubChem CID 59815057) has the molecular formula C14H12BrIN2O3 and a molecular weight of 463.07 g/mol. Its IUPAC name is ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate
PubChem CID59815057
Molecular FormulaC14H12BrIN2O3
Molecular Weight463.07 g/mol
Exact Mass461.91
IUPAC Nameethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C=O)nc(Br)n1Cc1ccccc1I
InChIInChI=1S/C14H12BrIN2O3/c1-2-21-13(20)12-11(8-19)17-14(15)18(12)7-9-5-3-4-6-10(9)16/h3-6,8H,2,7H2,1H3
InChIKeyJWYFQPPJABLEFU-UHFFFAOYSA-N
XLogP3.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.07
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
CID 59815038
ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate
CID 11522264
ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate
CID 101025527
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872
methyl 4-[1-[(2-iodophenyl)methyl]benzimidazol-2-yl]sulfanylbenzoate
CID 102184595
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 2-formyl-6-methylpyridine-3-carboxylate
CID 112757143
ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate
CID 146459917
ethyl 3-formyl-1-[(2-phenylmethoxyphenyl)methyl]indole-2-carboxylate
CID 156746202
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate (CID 59815057) is ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate is CCOC(=O)c1c(C=O)nc(Br)n1Cc1ccccc1I.
What is the InChIKey of ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate?
The InChIKey is JWYFQPPJABLEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrIN2O3/c1-2-21-13(20)12-11(8-19)17-14(15)18(12)7-9-5-3-4-6-10(9)16/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate?
ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate has a molecular weight of 463.07 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 59815057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).